2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile

C121H91N5 — CID 159161811

IUPAC2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2-c2ccc(C(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc(C(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1n2-c1ccccc1
InChIInChI=1S/C77H66.C44H25N5/c1-73(2)61-23-15-11-19-51(61)55-33-27-45(39-65(55)73)71(46-28-34-56-52-20-12-16-24-62(52)74(3,4)66(56)40-46)49-31-37-59-60-38-32-50(44-70(60)77(9,10)69(59)43-49)72(47-29-35-57-53-21-13-17-25-63(53)75(5,6)67(57)41-47)48-30-36-58-54-22-14-18-26-64(54)76(7,8)68(58)42-48;45-26-28-14-18-41-35(22-28)33-10-4-6-12-39(33)48(41)31-16-20-43-37(24-31)38-25-32(17-21-44(38)47(43)30-8-2-1-3-9-30)49-40-13-7-5-11-34(40)36-23-29(27-46)15-19-42(36)49/h11-44,71-72H,1-10H3;1-25H
InChIKeyKKORYHVRIVJASM-UHFFFAOYSA-N
MW1615.09 g/mol
LogP30.30
Rot. Bonds9

About 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile

2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile (PubChem CID 159161811) has the molecular formula C121H91N5 and a molecular weight of 1615.09 g/mol. Its IUPAC name is 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile
PubChem CID159161811
Molecular FormulaC121H91N5
Molecular Weight1615.09 g/mol
Exact Mass1613.73
IUPAC Name2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2-c2ccc(C(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc(C(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1n2-c1ccccc1
InChIInChI=1S/C77H66.C44H25N5/c1-73(2)61-23-15-11-19-51(61)55-33-27-45(39-65(55)73)71(46-28-34-56-52-20-12-16-24-62(52)74(3,4)66(56)40-46)49-31-37-59-60-38-32-50(44-70(60)77(9,10)69(59)43-49)72(47-29-35-57-53-21-13-17-25-63(53)75(5,6)67(57)41-47)48-30-36-58-54-22-14-18-26-64(54)76(7,8)68(58)42-48;45-26-28-14-18-41-35(22-28)33-10-4-6-12-39(33)48(41)31-16-20-43-37(24-31)38-25-32(17-21-44(38)47(43)30-8-2-1-3-9-30)49-40-13-7-5-11-34(40)36-23-29(27-46)15-19-42(36)49/h11-44,71-72H,1-10H3;1-25H
InChIKeyKKORYHVRIVJASM-UHFFFAOYSA-N
XLogP30.30
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001615.09
LogP ≤ 530.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[(9,9-dimethylfluoren-2-yl)-[4-(9,9-dimethylfluoren-2-yl)phenyl]methyl]-9-phenylcarbazole
CID 139540569
4-[4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 118449308
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 146226406
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]benzonitrile;[3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-triphenylsilane
CID 159887872
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]benzonitrile;[3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-triphenylsilane;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 161117592
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile
CID 67678798
4-[3-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 118449201
4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 122659674
2-carbazol-9-yl-9-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole
CID 121274445
9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
CID 140822973

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile?
The IUPAC name of 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile (CID 159161811) is 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile?
The canonical SMILES for 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile is CC1(C)c2ccccc2-c2ccc(C(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc(C(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1n2-c1ccccc1.
What is the InChIKey of 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile?
The InChIKey is KKORYHVRIVJASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H66.C44H25N5/c1-73(2)61-23-15-11-19-51(61)55-33-27-45(39-65(55)73)71(46-28-34-56-52-20-12-16-24-62(52)74(3,4)66(56)40-46)49-31-37-59-60-38-32-50(44-70(60)77(9,10)69(59)43-49)72(47-29-35-57-53-21-13-17-25-63(53)75(5,6)67(57)41-47)48-30-36-58-54-22-14-18-26-64(54)76(7,8)68(58)42-48;45-26-28-14-18-41-35(22-28)33-10-4-6-12-39(33)48(41)31-16-20-43-37(24-31)38-25-32(17-21-44(38)47(43)30-8-2-1-3-9-30)49-40-13-7-5-11-34(40)36-23-29(27-46)15-19-42(36)49/h11-44,71-72H,1-10H3;1-25H.
What are the key properties of 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile?
2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile has a molecular weight of 1615.09 g/mol, XLogP of 30.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[bis(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;9-[6-(3-cyanocarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 159161811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).